[4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane

C21H33BBrNO3Si — CID 53398622

IUPAC[4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane
SMILESCOc1ccc(Br)c2c(B3OC(C)(C)C(C)(C)O3)cn([Si](C)(C)C(C)(C)C)c12
InChIInChI=1S/C21H33BBrNO3Si/c1-19(2,3)28(9,10)24-13-14(22-26-20(4,5)21(6,7)27-22)17-15(23)11-12-16(25-8)18(17)24/h11-13H,1-10H3
InChIKeyFMZNKSHFUQLWGS-UHFFFAOYSA-N
MW466.30 g/mol
LogP5.56
Rot. Bonds3

About [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane

[4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane (PubChem CID 53398622) has the molecular formula C21H33BBrNO3Si and a molecular weight of 466.30 g/mol. Its IUPAC name is [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane.

Molecular Properties

Compound Name[4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane
PubChem CID53398622
Molecular FormulaC21H33BBrNO3Si
Molecular Weight466.30 g/mol
Exact Mass465.15
IUPAC Name[4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane
SMILESCOc1ccc(Br)c2c(B3OC(C)(C)C(C)(C)O3)cn([Si](C)(C)C(C)(C)C)c12
InChIInChI=1S/C21H33BBrNO3Si/c1-19(2,3)28(9,10)24-13-14(22-26-20(4,5)21(6,7)27-22)17-15(23)11-12-16(25-8)18(17)24/h11-13H,1-10H3
InChIKeyFMZNKSHFUQLWGS-UHFFFAOYSA-N
XLogP5.56
TPSA32.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500466.30
LogP ≤ 55.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane?
The IUPAC name of [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane (CID 53398622) is [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane.
What is the SMILES notation for [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane?
The canonical SMILES for [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane is COc1ccc(Br)c2c(B3OC(C)(C)C(C)(C)O3)cn([Si](C)(C)C(C)(C)C)c12.
What is the InChIKey of [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane?
The InChIKey is FMZNKSHFUQLWGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33BBrNO3Si/c1-19(2,3)28(9,10)24-13-14(22-26-20(4,5)21(6,7)27-22)17-15(23)11-12-16(25-8)18(17)24/h11-13H,1-10H3.
What are the key properties of [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane?
[4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane has a molecular weight of 466.30 g/mol, XLogP of 5.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bromo-7-methoxy-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indol-1-yl]-tert-butyl-dimethylsilane is sourced from PubChem (CID 53398622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).